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IFLAB-ZINC04337336

 MMsINC code: MMs02042976
Type: Neutral
Formula: C17H25FN4O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCCCN(C)C)c1ccc(F)cc1
InChI:   InChI=1/C17H25FN4O5S/c1-21(2)9-3-8-19-16(23)17(24)20-12-15-22(10-11-27-15)28(25,26)14-6-4-13(18)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=61.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -2.21043  SlogP: -0.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475287  Sterimol/B1: 2.10474  Sterimol/B2: 3.96878  Sterimol/B3: 4.34982
  Sterimol/B4: 7.35221  Sterimol/L: 22.1857 
 
 Surface and Volume Properties
  Accessible surface: 684.438  Positive charged surface: 476.712  Negative charged surface: 207.726  Volume: 366.875
  Hydrophobic surface: 529.916  Hydrophilic surface: 154.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02042977
IFLAB-ZINC04337336